7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene

C97H128O2 — CID 158753753

IUPAC7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene
SMILESCCCCCCCCCC1(CCCCCCCCC)c2cc(C)ccc2-c2ccc(C)c3cccc1c23.CCCCCCOC1(OCCCCCC)c2cc(C)ccc2-c2ccc(C)c3cccc1c23.Cc1ccc2c(c1)C(CCC(C)C)(CCC(C)C)c1cccc3c(C)ccc-2c13
InChIInChI=1S/C37H52.C31H40O2.C29H36/c1-5-7-9-11-13-15-17-26-37(27-18-16-14-12-10-8-6-2)34-21-19-20-31-30(4)23-25-33(36(31)34)32-24-22-29(3)28-35(32)37;1-5-7-9-11-20-32-31(33-21-12-10-8-6-2)28-15-13-14-25-24(4)17-19-27(30(25)28)26-18-16-23(3)22-29(26)31;1-19(2)14-16-29(17-15-20(3)4)26-9-7-8-23-22(6)11-13-25(28(23)26)24-12-10-21(5)18-27(24)29/h19-25,28H,5-18,26-27H2,1-4H3;13-19,22H,5-12,20-21H2,1-4H3;7-13,18-20H,14-17H2,1-6H3
InChIKeyINUMBLWWGJYKNF-UHFFFAOYSA-N
MW1326.09 g/mol
LogP29.43
Rot. Bonds34

About 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene

7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene (PubChem CID 158753753) has the molecular formula C97H128O2 and a molecular weight of 1326.09 g/mol. Its IUPAC name is 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene.

Molecular Properties

Compound Name7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene
PubChem CID158753753
Molecular FormulaC97H128O2
Molecular Weight1326.09 g/mol
Exact Mass1324.99
IUPAC Name7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene
SMILESCCCCCCCCCC1(CCCCCCCCC)c2cc(C)ccc2-c2ccc(C)c3cccc1c23.CCCCCCOC1(OCCCCCC)c2cc(C)ccc2-c2ccc(C)c3cccc1c23.Cc1ccc2c(c1)C(CCC(C)C)(CCC(C)C)c1cccc3c(C)ccc-2c13
InChIInChI=1S/C37H52.C31H40O2.C29H36/c1-5-7-9-11-13-15-17-26-37(27-18-16-14-12-10-8-6-2)34-21-19-20-31-30(4)23-25-33(36(31)34)32-24-22-29(3)28-35(32)37;1-5-7-9-11-20-32-31(33-21-12-10-8-6-2)28-15-13-14-25-24(4)17-19-27(30(25)28)26-18-16-23(3)22-29(26)31;1-19(2)14-16-29(17-15-20(3)4)26-9-7-8-23-22(6)11-13-25(28(23)26)24-12-10-21(5)18-27(24)29/h19-25,28H,5-18,26-27H2,1-4H3;13-19,22H,5-12,20-21H2,1-4H3;7-13,18-20H,14-17H2,1-6H3
InChIKeyINUMBLWWGJYKNF-UHFFFAOYSA-N
XLogP29.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.09
LogP ≤ 529.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene with MolForge

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Related Compounds

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2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350
CID 173488082
CID 173488082
7,7-bis(2-ethylhexyl)-5,9-dimethylbenzo[c]fluorene;7,7-dihexyl-5,9-dimethylbenzo[c]fluorene;5,9-dimethyl-7,7-bis(3-methylbutyl)benzo[c]fluorene;5,9-dimethyl-7,7-dioctylbenzo[c]fluorene;5,9-dimethyl-7,7-diphenylbenzo[c]fluorene
CID 158033526
2-methyl-6-[6-[6-(7-methyl-9,9-dioctylfluoren-2-yl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 58850538
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 118345499

Frequently Asked Questions

What is the IUPAC name of 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene?
The IUPAC name of 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene (CID 158753753) is 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene.
What is the SMILES notation for 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene?
The canonical SMILES for 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene is CCCCCCCCCC1(CCCCCCCCC)c2cc(C)ccc2-c2ccc(C)c3cccc1c23.CCCCCCOC1(OCCCCCC)c2cc(C)ccc2-c2ccc(C)c3cccc1c23.Cc1ccc2c(c1)C(CCC(C)C)(CCC(C)C)c1cccc3c(C)ccc-2c13.
What is the InChIKey of 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene?
The InChIKey is INUMBLWWGJYKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52.C31H40O2.C29H36/c1-5-7-9-11-13-15-17-26-37(27-18-16-14-12-10-8-6-2)34-21-19-20-31-30(4)23-25-33(36(31)34)32-24-22-29(3)28-35(32)37;1-5-7-9-11-20-32-31(33-21-12-10-8-6-2)28-15-13-14-25-24(4)17-19-27(30(25)28)26-18-16-23(3)22-29(26)31;1-19(2)14-16-29(17-15-20(3)4)26-9-7-8-23-22(6)11-13-25(28(23)26)24-12-10-21(5)18-27(24)29/h19-25,28H,5-18,26-27H2,1-4H3;13-19,22H,5-12,20-21H2,1-4H3;7-13,18-20H,14-17H2,1-6H3.
What are the key properties of 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene?
7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene has a molecular weight of 1326.09 g/mol, XLogP of 29.43, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dihexoxy-3,9-dimethylbenzo[a]phenalene;3,9-dimethyl-7,7-bis(3-methylbutyl)benzo[a]phenalene;3,9-dimethyl-7,7-di(nonyl)benzo[a]phenalene is sourced from PubChem (CID 158753753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).